3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol

C22H20FNOS — CID 26345554

IUPAC3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol
SMILESOc1cccc(CN2CC[C@H](c3cccc(F)c3)Sc3ccccc32)c1
InChIInChI=1S/C22H20FNOS/c23-18-7-4-6-17(14-18)21-11-12-24(15-16-5-3-8-19(25)13-16)20-9-1-2-10-22(20)26-21/h1-10,13-14,21,25H,11-12,15H2/t21-/m1/s1
InChIKeyBVLDFKQFBBMKKY-OAQYLSRUSA-N
MW365.47 g/mol
LogP5.78
Rot. Bonds3

About 3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol

3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol (PubChem CID 26345554) has the molecular formula C22H20FNOS and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol
PubChem CID26345554
Molecular FormulaC22H20FNOS
Molecular Weight365.47 g/mol
Exact Mass365.12
IUPAC Name3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol
SMILESOc1cccc(CN2CC[C@H](c3cccc(F)c3)Sc3ccccc32)c1
InChIInChI=1S/C22H20FNOS/c23-18-7-4-6-17(14-18)21-11-12-24(15-16-5-3-8-19(25)13-16)20-9-1-2-10-22(20)26-21/h1-10,13-14,21,25H,11-12,15H2/t21-/m1/s1
InChIKeyBVLDFKQFBBMKKY-OAQYLSRUSA-N
XLogP5.78
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol with MolForge

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Related Compounds

2-[2-(4-Fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl]phenol
CID 24850350
2-(2-Phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-yl)phenol
CID 24850349
3-[2-[4-(Dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 44587525
2-fluoro-5-[[4-methylsulfonyl-N-(2-methylsulfonylethyl)anilino]methyl]phenol
CID 21036344
2-Fluoro-5-{[(4-methanesulfonyl-phenyl)-(3-methanesulfonyl-propyl)-amino]-methyl}-phenol
CID 22036173
2-Fluoro-4-[(2-phenylsulfanylphenyl)methylamino]phenol
CID 69010926
4-[4-[4-(Trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]phenol
CID 141351555
3,3-Dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-ol
CID 146268783
3-Butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-ol
CID 146268813
3,3-Dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol
CID 146271904
3-Butyl-3-ethyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol
CID 146271929
3-Butyl-3-ethyl-7-fluoro-1-oxo-5-phenyl-2,4-dihydro-1lambda4,5-benzothiazepin-8-ol
CID 156461259

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol?
The IUPAC name of 3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol (CID 26345554) is 3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol.
What is the SMILES notation for 3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol?
The canonical SMILES for 3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol is Oc1cccc(CN2CC[C@H](c3cccc(F)c3)Sc3ccccc32)c1.
What is the InChIKey of 3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol?
The InChIKey is BVLDFKQFBBMKKY-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20FNOS/c23-18-7-4-6-17(14-18)21-11-12-24(15-16-5-3-8-19(25)13-16)20-9-1-2-10-22(20)26-21/h1-10,13-14,21,25H,11-12,15H2/t21-/m1/s1.
What are the key properties of 3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol?
3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol has a molecular weight of 365.47 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol is sourced from PubChem (CID 26345554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).